Density Functional Theory for the Photoionization Dynamics of Uracil

Details Density Functional Theory for the Photoionization Dynamics of Uracil Density Functional Theory for the Photoionization Dynamics of Uracil

2007-10-25

arxiv.org/abs/0710.4904v1

Physics

Chemical Physics

Scientific paper

10.1063/1.2813349

Photoionization dynamics of the RNA base Uracil is studied in the framework of Density Functional Theory (DFT). The photoionization calculations take advantage of a newly developed parallel version of a multicentric approach to the calculation of the electronic continuum spectrum which uses a set of B-spline radial basis functions and a Kohn-Sham density functional hamiltonian. Both valence and core ionizations are considered. Scattering resonances in selected single-particle ionization channels are classified by the symmetry of the resonant state and the peak energy position in the photoelectron kinetic energy scale; the present results highlight once more the site specificity of core ionization processes. We further suggest that the resonant structures previously characterized in low-energy electron collision experiments are partly shifted below threshold by the photoionization processes. A critical evaluation of the theoretical results providing a guide for future experimental work on similar biosystems.

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